The problem was that the reprocessed files from IUCr, although weremore complete, "resurrected" data errors that were corrected in theprevious recisions. The additional data that have been extractedduring the reprocessing will have to be merged without overwriting theexisting values in COD files, except some explicit and controlledcases (such as publication titles and chemical names).

cif/Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values.

cod/cif/Changing all _chemical_formula_sum values, were necessary, to conformIUCr recommended syntax and sorting order. After this operation, itwill be easier to search for structures using the_chemical_formula_sum values.

Only those files and thos lines that really needed to be changed werechanged; otehrwise the CIFs were not reformatted.

The procedure was as follows:

first, all files were passed through a 'cif_filter--parse-formula-sum' command, and the lines containing_cif_formula_sum matching tags were extracted. The extracted tags were"spliced" into the CIF files using the ./bin/{un,}grepciftag commandsand awk to filter out old tags and add new tags in their place; thereplacement was only done if the new tags contained "_cod_" tags('grep -q _cod_ tmp-$$'), indicating that cif_filter has altered theformula, or the original file did not contain the_chemical_formula_sum tag ('! grep -q _chemical_formula_sum X'),indicating that cif_filter has guessed the chemical_formula_sum fromthe file (which should not have happened, actually). If the file wasdifferent, disregarding spaces, from the original one ('if ! diff -wbX tmp2-$$'), the original was replaced by the new file, to becommitted to the repository.